1138
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96
16
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15
8
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1
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50
6
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13
8
11
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18
31
32
29
30
61
33
72
73
39
75
38
78
82
44
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76
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96
1
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1
29
6
30
31
55
3
1
30
7
29
32
56
3
1
31
5
29
33
57
3
1
32
5
22
30
58
3
1
38
15
37
44
63
3
1
51
50
52
53
54
93
3
1
1
5
255
1
2
3
4
5
6
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96
4.5703
17.7945
14.5442
13.259
15.5475
17.8973
17.8935
14.8516
17.6917
18.7892
14.2368
12.2813
16.7998
13.5926
9.3479
15.4958
13.4686
13.0494
10.3814
7.811
2.9221
15.8233
15.8233
14.011
13.145
14.011
8.7332
6.1628
17.0872
17.0855
16.1367
16.1339
15.8294
14.877
16.4069
14.877
10.9961
10.0183
11.9739
14.011
11.2057
10.7865
13.145
9.7109
8.4258
7.448
7.1406
5.8555
4.8777
3.5925
3.2852
3.9556
2.3074
2
16.9913
17.6384
15.5245
16.5716
16.4435
15.8521
18.4604
17.0269
10.2089
12.588
11.9966
10.1803
10.6565
11.3927
11.8119
11.3357
10.5995
18.1939
19.1527
12.6081
13.4627
13.4741
14.548
8.7417
8.3175
9.0399
8.4485
14.0586
6.8339
7.4253
5.7472
6.4696
5.8782
4.2636
4.855
4.4156
4.3712
3.4955
1.8917
2.59
1.8094
1.41
6.9058
-2.2745
-1.4321
-0.2709
-4.3529
-3.2692
-5.4448
-2.3837
-1.2798
-2.1717
-0.4806
-0.0613
-2.3773
-1.7395
0.5675
-1.1248
0.7068
-1.2487
3.003
5.3254
6.3734
-6.1135
-7.7229
-5.9182
-7.4182
-8.9182
2.4706
4.793
-3.8556
-4.8556
-3.5449
-5.163
-2.5933
-6.4182
-6.9182
-7.4182
1.0998
1.3095
0.8902
-7.9182
2.0776
0.1221
-6.4182
2.261
3.4222
3.6318
4.5834
5.7446
5.9542
7.1154
8.067
8.809
8.2766
9.2282
-3.2431
-4.5751
-3.4469
-5.6021
-2.5081
-1.9738
-5.1936
-6.9182
0.7195
0.9755
1.5098
0.252
-0.4842
-0.0079
1.9477
2.6839
2.2076
-0.9162
-2.6739
-6.1082
-2.3457
-9.2282
-9.2282
0.6974
2.0106
3.5075
4.0418
0.8974
3.5466
3.0123
4.333
5.8299
6.3642
5.869
5.3346
8.3933
9.269
9.2247
7.8166
9.4188
9.8182
9.0376
8
8
8
8
8
8
8
8
3
3
3
3
8
8
3
1
22
22
23
23
24
24
25
25
29
30
31
32
34
36
38
51
34
35
35
36
34
43
40
43
6
7
33
22
36
40
15
53
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1510
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
22
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
21
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07BBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8432773748280802D1110B00158A168545083581A60C9401E44080F1602F301A0F230020900000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 2-methylbut-2-enethioate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-methyl-2-butenethioic acid S-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylbut-2-enethioate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-methylbut-2-enethioate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-methylbut-2-enethioic acid S-[2-[3-[[4-[[(5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PMWATMXOQQZNBX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
849.157074
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C26H42N7O17P3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
849.634666
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC=C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC=C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
389
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
849.157074
54
5
0
5
1
0
1
0
1
12